4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 850987
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C20H32N6O/c1-7-25-17(12-16(22-25)14(2)3)19(27)24-10-8-15(9-11-24)26-13-18(21-23-26)20(4,5)6/h12-15H,7-11H2,1-6H3
• InChIKey: RLOIZALHZOOMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1385002
• LogD (pH = 7.4): 3.138572
• Log P: 3.138573
• 摩尔折射率: 129.3275 cm^3
• 极化性: 40.326492 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5